ichor.hpc package

Subpackages

• ichor.hpc.batch_system package
• ichor.hpc.log package
• ichor.hpc.main package
• ichor.hpc.molecular_dynamics package
• ichor.hpc.submission_commands package
• ichor.hpc.submission_script package
• ichor.hpc.useful_functions package

Submodules

ichor.hpc.global_variables module

exception MissingIchorConfig

Bases: Exception

Exception for missing ichor config file

get_param_from_config(ichor_config: dict, *keys, default=None)

Given a config and keys, this loops over

Parameters:

• ichor_config – ichor read in config

• keys – positional arguments which to pass to the config

initialize_config(config_path)

Reads the ichor config file and sets up where to find modules and executables for programs.

ichor.hpc.submission_command module

class SubmissionCommand

Bases: ABC

Abstract Base Class for job types (such as Gaussian, AIMALL, and FEREBUS jobs.)

property arguments: List[str]

command = None

abstract property data: List[str]

group = None

modules = None

property ndata: int

property options: List[str]

abstract repr(variables: List[str], *args, **kwargs) → str

ichor.hpc.uid module

get_uid() → UUID

Get a random universally unique identifier (UUID) for a job.

These are used by ICHOR’s file handling to write out uniquely named files which contain the names of the files that are going to be used for jobs submitted to compute nodes. This has to be done because it is impossible to submit jobs from compute nodes on CSF3 (which leads to the complexity of the file handling system).

Module contents